CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104673_p0 (4855)

Formula C₁₆H₁₇F₃N₂S

MW 326.38

InChIKey JJAUMTXFZLAGOI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.48

logP 5.0816

PSA 54.56

MR 83.8894

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.2091

PM7_Total_Energy_ev -4141.15624

PM7_Electronic_Energy_ev -27125.70014

PM7_Dipole_Debye 4.08305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 328.52

PM7_COSMO_Volue_cubic_ang 378.69

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 2.827097236570248

OPENEYE_Name 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(trifluoromethyl)aniline

SMILES c1ccc(c(c1)CN(C)C)Sc2ccc(cc2N)C(F)(F)F

Canonical_SMILES CN(Cc1ccccc1Sc1ccc(cc1N)C(F)(F)F)C

InChI 1/C16H17F3N2S/c1-21(2)10-11-5-3-4-6-14(11)22-15-8-7-12(9-13(15)20)16(17,18)19/h3-9H,10,20H2,1-2H3

InChI_3D 1S/C16H17F3N2S/c1-21(2)10-11-5-3-4-6-14(11)22-15-8-7-12(9-13(15)20)16(17,18)19/h3-9H,10,20H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,5,4,6,7,15,9,8,10,11,12,16,19,20,21,17,18,22/E:(1,2)(17,18,19)/rA:39nCCCCCCCCCCCCCCCCNNFFFSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;s7;d5s9;s6d10;;;s9;s8;s10;s13s14s15;s16;s16;s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-.8675,1.5027,0;-1.7395,3.763,0;-1.7425,5.7681,0;-2.6071,5.2656,0;.8675,1.5027,0;-.872,5.2655,0;0,2.0104,0;-.866,4.2604,0;3.467,1.995,0;2.6054,3.4976,0;1.735,2.0001,0;-3.4731,5.7656,0;-.0074,5.7681,0;2.6025,2.4976,0;-2.9731,6.6316,0;-3.9731,4.8996,0;-4.3391,6.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.3012,1.7514,0;-1.7409,3.263,0;-1.7432,6.2681,0;3.2158,1.5628,0;3.7183,2.4273,0;3.8993,1.7438,0;3.1054,3.4961,0;2.1054,3.4991,0;2.6069,3.9976,0;1.9837,1.5664,0;1.4863,2.4339,0;.4263,5.5194,0;-.0089,6.2681,0;

Duplicates CHEMBL104673_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104673_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104673_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104673_p0.sdf

Formula	C₁₆H₁₇F₃N₂S
MW	326.38
InChIKey	JJAUMTXFZLAGOI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.48
logP	5.0816
PSA	54.56
MR	83.8894
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.2091
PM7_Total_Energy_ev	-4141.15624
PM7_Electronic_Energy_ev	-27125.70014
PM7_Dipole_Debye	4.08305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	328.52
PM7_COSMO_Volue_cubic_ang	378.69
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	2.827097236570248
OPENEYE_Name	2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(trifluoromethyl)aniline
SMILES	c1ccc(c(c1)CN(C)C)Sc2ccc(cc2N)C(F)(F)F
Canonical_SMILES	CN(Cc1ccccc1Sc1ccc(cc1N)C(F)(F)F)C
InChI	1/C16H17F3N2S/c1-21(2)10-11-5-3-4-6-14(11)22-15-8-7-12(9-13(15)20)16(17,18)19/h3-9H,10,20H2,1-2H3
InChI_3D	1S/C16H17F3N2S/c1-21(2)10-11-5-3-4-6-14(11)22-15-8-7-12(9-13(15)20)16(17,18)19/h3-9H,10,20H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,5,4,6,7,15,9,8,10,11,12,16,19,20,21,17,18,22/E:(1,2)(17,18,19)/rA:39nCCCCCCCCCCCCCCCCNNFFFSHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;s7;d5s9;s6d10;;;s9;s8;s10;s13s14s15;s16;s16;s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-.8675,1.5027,0;-1.7395,3.763,0;-1.7425,5.7681,0;-2.6071,5.2656,0;.8675,1.5027,0;-.872,5.2655,0;0,2.0104,0;-.866,4.2604,0;3.467,1.995,0;2.6054,3.4976,0;1.735,2.0001,0;-3.4731,5.7656,0;-.0074,5.7681,0;2.6025,2.4976,0;-2.9731,6.6316,0;-3.9731,4.8996,0;-4.3391,6.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.3012,1.7514,0;-1.7409,3.263,0;-1.7432,6.2681,0;3.2158,1.5628,0;3.7183,2.4273,0;3.8993,1.7438,0;3.1054,3.4961,0;2.1054,3.4991,0;2.6069,3.9976,0;1.9837,1.5664,0;1.4863,2.4339,0;.4263,5.5194,0;-.0089,6.2681,0;
Duplicates	CHEMBL104673_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104673_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104673_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104673_p0.sdf